T6853890

Iupac Name：(1S,3R,8R,10R,11R,12R,17R)-5,12,16,16-tetramethyl-2,7,9-trioxahexacyclo[9.8.0.01,3.04,8.08,10.012,17]nonadec-4-en-6-one

CAS No.：37905-08-1

Molecular Weight：330.424

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1. Names and Identifiers

1.1 Name: T6853890
1.2 Synonyms: 1-(2-ethyl-6-methylphenyl)-3-[(1r,2s)-2-hydroxy-2,3-dihydro-1h-inden-1-yl]urea MCULE-3619907457 MOLPORT-009-573-059 Z873124138 ZINC58343540

1.3 CAS No.: 37905-08-1

1.4 CID: 161954

1.5 Molecular Formula: C₂₀H₂₄N₂O₃ (isomer)

1.6 Inchi: InChI=1S/C20H26O4/c1-10-12-14-19(22-14)9-6-11-17(2,3)7-5-8-18(11,4)13(19)15-20(12,23-15)24-16(10)21/h11,13-15H,5-9H2,1-4H3/t11-,13+,14-,15-,18-,19+,20-/m1/s1

1.7 InChkey: SOVOCMGDFRGRKF-MCDHERAVSA-N

1.8 Canonical Smiles: CC1=C2C3C4(O3)CCC5C(CCCC5(C4C6C2(O6)OC1=O)C)(C)C

1.9 Isomers Smiles: CC1=C2[C@@H]3[C@]4(O3)CC[C@H]5[C@]([C@@H]4[C@@H]6[C@]2(O6)OC1=O)(CCCC5(C)C)C

2. Properties

3.1 Melting point: 213-215 oC

3.1 Refractive index: 1.592

3.1 Precise Quality: 330.18300

3.1 PSA: 51.36000

3.1 logP: 3.34860

3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

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4. Computational chemical data

Molecular Weight：330.424g/mol
Molecular Formula：C_₂₀H_₂₄N_₂O_₃
Compound Is Canonicalized：True
XLogP3-AA：3.2
Exact Mass：330.18310931
Monoisotopic Mass：330.18310931
Complexity：723
Rotatable Bond Count：0
Hydrogen Bond Donor Count：0
Hydrogen Bond Acceptor Count：4
Topological Polar Surface Area：51.4
Heavy Atom Count：24
Defined Atom Stereocenter Count：7
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1

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